1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one

C16H24N2O3S — CID 51082075

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C16H24N2O3S/c1-12-6-5-7-15(13(12)2)17-8-10-18(11-9-17)16(19)14(3)22(4,20)21/h5-7,14H,8-11H2,1-4H3
InChIKeyMCSYUDSWSSLDBZ-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.39
Rot. Bonds3

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one (PubChem CID 51082075) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
PubChem CID51082075
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)S(C)(=O)=O)CC2)c1C
InChIInChI=1S/C16H24N2O3S/c1-12-6-5-7-15(13(12)2)17-8-10-18(11-9-17)16(19)14(3)22(4,20)21/h5-7,14H,8-11H2,1-4H3
InChIKeyMCSYUDSWSSLDBZ-UHFFFAOYSA-N
XLogP1.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
2-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 43243118
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-oxopropanoic acid
CID 114897065
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methylamino)propan-1-one
CID 60719002
3-chloro-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 62728459
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpentan-1-one
CID 3296899
N-(3,4-difluorophenyl)-N-[1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 133162594
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methyl-3-(methylamino)propan-1-one;dihydrochloride
CID 119828404
N-[(2R)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-ethoxyphenyl)methanesulfonamide
CID 41149870
(2R)-1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one
CID 95133049
(2S)-2-(4-chlorophenyl)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 7494519
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 133162137

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one (CID 51082075) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one is Cc1cccc(N2CCN(C(=O)C(C)S(C)(=O)=O)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one?
The InChIKey is MCSYUDSWSSLDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-12-6-5-7-15(13(12)2)17-8-10-18(11-9-17)16(19)14(3)22(4,20)21/h5-7,14H,8-11H2,1-4H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one has a molecular weight of 324.45 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylsulfonylpropan-1-one is sourced from PubChem (CID 51082075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).